(4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

C18H20ClFN4OS — CID 138608808

IUPAC(4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
SMILESCc1nsc(NC(=O)N2CC/C(=C\c3ccc(Cl)cc3F)C(C)(C)C2)n1
InChIInChI=1S/C18H20ClFN4OS/c1-11-21-16(26-23-11)22-17(25)24-7-6-13(18(2,3)10-24)8-12-4-5-14(19)9-15(12)20/h4-5,8-9H,6-7,10H2,1-3H3,(H,21,22,23,25)/b13-8+
InChIKeyOFSMTNFOFBVELE-MDWZMJQESA-N
MW394.90 g/mol
LogP4.99
Rot. Bonds2

About (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

(4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide (PubChem CID 138608808) has the molecular formula C18H20ClFN4OS and a molecular weight of 394.90 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
PubChem CID138608808
Molecular FormulaC18H20ClFN4OS
Molecular Weight394.90 g/mol
Exact Mass394.10
IUPAC Name(4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
SMILESCc1nsc(NC(=O)N2CC/C(=C\c3ccc(Cl)cc3F)C(C)(C)C2)n1
InChIInChI=1S/C18H20ClFN4OS/c1-11-21-16(26-23-11)22-17(25)24-7-6-13(18(2,3)10-24)8-12-4-5-14(19)9-15(12)20/h4-5,8-9H,6-7,10H2,1-3H3,(H,21,22,23,25)/b13-8+
InChIKeyOFSMTNFOFBVELE-MDWZMJQESA-N
XLogP4.99
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide?
The IUPAC name of (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide (CID 138608808) is (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide?
The canonical SMILES for (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide is Cc1nsc(NC(=O)N2CC/C(=C\c3ccc(Cl)cc3F)C(C)(C)C2)n1.
What is the InChIKey of (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide?
The InChIKey is OFSMTNFOFBVELE-MDWZMJQESA-N. The full InChI is InChI=1S/C18H20ClFN4OS/c1-11-21-16(26-23-11)22-17(25)24-7-6-13(18(2,3)10-24)8-12-4-5-14(19)9-15(12)20/h4-5,8-9H,6-7,10H2,1-3H3,(H,21,22,23,25)/b13-8+.
What are the key properties of (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide?
(4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide has a molecular weight of 394.90 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 138608808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).